| SpectraBase Spectrum ID |
CvJOqC40MnF |
| Name |
Cocaine-M (benzoylecgonine-HO-ring) isomer 3 MS3_1 |
| Comments |
F: ITMS + c ESI d w Full ms3 [email protected] [email protected] [65.00-285.00] |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| InChI |
InChI=1S/C16H19NO3/c1-17-12-6-7-14(17)13(9-18)16(8-12)20-10-11-4-2-3-5-15(11)19/h2-5,9-10,12,14,16H,6-8H2,1H3,(H-,18,19)/p+1/b11-10+,13-9+/t12-,14+,16?/m1/s1 |
| InChIKey |
ITDFGMBWISQUTB-XZKZINEMSA-O |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
OC1=CC=C[CH+]\C1=C/OC1\C(=C\O)[C@]2(N([C@@](C1)(CC2)[H])C)[H] |
| Sample Comments |
The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Sample Description |
Analyte Type: Metabolite |
| Source of Spectrum |
Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type |
ms3 |
| Technique |
ITMS |
